Molecule

ID:60908

General Information
Structure
Molecular Formula
C₁₀H₉N₃O
Molecular Mass
187.19796
Exact Mass
187.07456192
Charge
0
InChI
InChI=1S/C10H9N3O/c11-10-12-8(6-9(14)13-10)7-4-2-1-3-5-7/h1-6H,(H3,11,12,13,14)
InChIKey
KXYGHDWFGFZJPJ-UHFFFAOYSA-N
Canonic Smiles
O=c1cc(nc([nH]1)N)c1ccccc1
Isomeric Smiles
n1c([nH]c(=O)cc1c1ccccc1)N
Calculated Properties
JChem
Acid pKa
11.415245
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.4984344
LogD (pH = 7.4)
0.5122253
Log P
0.5124417
Molar Refractivity
53.8316
Polarizability
19.858467
Polar Surface Area
67.48
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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